CAS RN: 1368398-54-2
8-Chloro-3,4-dihydroisoquinolin-1(2H)-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260515 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1368398-54-2
- Purity/Analytical Methods: >99.0%
1368398-54-2 / 8-chloro-3,4-dihydro-2H-isoquinolin-1-one
Basic Information
CAS
1368398-54-2
Multi CAS
No
Molecular Formula
C9H8ClNO
Molecular Weight
181.620000
Exact Mass
181.029442
SMILES
C1CNC(=O)C2=C1C=CC=C2Cl
InChI
InChI=1S/C9H8ClNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-3H,4-5H2,(H,11,12)
InChIKey
KRZHZHJFTBMNSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.49
TPSA
29.1
LogP / Solubility
WLOGP
1.63
MLOGP
1.43
XLogP3
1.9
Consensus LogP
1.65
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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